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Dabigatran Etexilate Impurity C

CAT: 1299-RM-D020703-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D020703-01Size:10 mg
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CAS Number
1408238-40-3
Synonyms
BIBR1154BS; Ethyl 3- (2- (((4- (((hexyloxy) carbonyl) carbamoyl) phenyl) amino) methyl) -1-methyl-N- (pyridin-2-yl) -1H-benzo[d]imidazole-5-carboxamido) propanoate
Molecular Formula
C34H40N6O6
Molecular Weight
628.73
Target Alternative Name
Dabigatran
Product Name Synonym
BIBR1154BS; Ethyl 3- (2- (((4- (((hexyloxy) carbonyl) carbamoyl) phenyl) amino) methyl) -1-methyl-N- (pyridin-2-yl) -1H-benzo[d]imidazole-5-carboxamido) propanoate

Chemical Information

Ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate
CAS Number1408238-40-3
PubChem CID70968095
IUPAC Nameethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular FormulaC34H40N6O6
Molecular Weight628.7
XLogP5.2
Topological Polar Surface Area145
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count46
Formal Charge0
Complexity991
SMILES
CCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
InChI
InChI=1S/C34H40N6O6/c1-4-6-7-10-21-46-34(44)38-32(42)24-12-15-26(16-13-24)36-23-30-37-27-22-25(14-17-28(27)39(30)3)33(43)40(20-18-31(41)45-5-2)29-11-8-9-19-35-29/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H,38,42,44)
InChIKey
FZKPGDBVPFJTPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate
CAS: 1408238-40-3
CID: 70968095
Formula: C34H40N6O6
MW: 628.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.7
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass628.30093302
Monoisotopic Mass628.30093302
Topological Polar Surface Area145 Ų
Heavy Atom Count46
Formal Charge0
Complexity991
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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